CONFLIST HMA        HMABK HMA01 HMA+1 

NATOM    HMABK      0
NATOM    HMA01      72
NATOM    HMA+1      72

IATOM    HMA01 aCB  0
IATOM    HMA01 1HB  1
IATOM    HMA01 2HB  2
IATOM    HMA01 aCG  3
IATOM    HMA01 aND1 4
IATOM    HMA01 aHD1 5
IATOM    HMA01 aCE1 6
IATOM    HMA01 aHE1 7
IATOM    HMA01 aNE2 8
IATOM    HMA01 aCD2 9
IATOM    HMA01 aHD2 10
IATOM    HMA01 bCB  11
IATOM    HMA01 1HB  12
IATOM    HMA01 2HB  13
IATOM    HMA01 bCG  14
IATOM    HMA01 1HG  15
IATOM    HMA01 2HG  16
IATOM    HMA01 bSD  17
IATOM    HMA01 bCE  18
IATOM    HMA01 1HE  19
IATOM    HMA01 2HE  20
IATOM    HMA01 3HE  21
IATOM    HMA01 FE   22
IATOM    HMA01  CHA 23
IATOM    HMA01  CHB 24
IATOM    HMA01  CHC 25
IATOM    HMA01  CHD 26
IATOM    HMA01  N A 27
IATOM    HMA01  C1A 28
IATOM    HMA01  C2A 29
IATOM    HMA01  C3A 30
IATOM    HMA01  C4A 31
IATOM    HMA01  CMA 32
IATOM    HMA01  OMA 33
IATOM    HMA01  N B 34
IATOM    HMA01  C1B 35
IATOM    HMA01  C2B 36
IATOM    HMA01  C3B 37
IATOM    HMA01  C4B 38
IATOM    HMA01  CMB 39
IATOM    HMA01  N C 40
IATOM    HMA01  C1C 41
IATOM    HMA01  C2C 42
IATOM    HMA01  C3C 43
IATOM    HMA01  C4C 44
IATOM    HMA01  CMC 45
IATOM    HMA01  CAC 46
IATOM    HMA01  CBC 47
IATOM    HMA01  N D 48
IATOM    HMA01  C1D 49
IATOM    HMA01  C2D 50
IATOM    HMA01  C3D 51
IATOM    HMA01  C4D 52
IATOM    HMA01  CMD 53
IATOM    HMA01  HHA 54
IATOM    HMA01  HHB 55
IATOM    HMA01  HHC 56
IATOM    HMA01  HHD 57
IATOM    HMA01  HMA 58
IATOM    HMA01 1HMB 59
IATOM    HMA01 2HMB 60
IATOM    HMA01 3HMB 61
IATOM    HMA01 1HMC 62
IATOM    HMA01 2HMC 63
IATOM    HMA01 3HMC 64
IATOM    HMA01  HAC 65
IATOM    HMA01 1HBC 66
IATOM    HMA01 2HBC 67
IATOM    HMA01 3HBC 68
IATOM    HMA01 1HMD 69
IATOM    HMA01 2HMD 70
IATOM    HMA01 3HMD 71
IATOM    HMA+1 aCB  0
IATOM    HMA+1 1HB  1
IATOM    HMA+1 2HB  2
IATOM    HMA+1 aCG  3
IATOM    HMA+1 aND1 4
IATOM    HMA+1 aHD1 5
IATOM    HMA+1 aCE1 6
IATOM    HMA+1 aHE1 7
IATOM    HMA+1 aNE2 8
IATOM    HMA+1 aCD2 9
IATOM    HMA+1 aHD2 10
IATOM    HMA+1 bCB  11
IATOM    HMA+1 1HB  12
IATOM    HMA+1 2HB  13
IATOM    HMA+1 bCG  14
IATOM    HMA+1 1HG  15
IATOM    HMA+1 2HG  16
IATOM    HMA+1 bSD  17
IATOM    HMA+1 bCE  18
IATOM    HMA+1 1HE  19
IATOM    HMA+1 2HE  20
IATOM    HMA+1 3HE  21
IATOM    HMA+1 FE   22
IATOM    HMA+1  CHA 23
IATOM    HMA+1  CHB 24
IATOM    HMA+1  CHC 25
IATOM    HMA+1  CHD 26
IATOM    HMA+1  N A 27
IATOM    HMA+1  C1A 28
IATOM    HMA+1  C2A 29
IATOM    HMA+1  C3A 30
IATOM    HMA+1  C4A 31
IATOM    HMA+1  CMA 32
IATOM    HMA+1  OMA 33
IATOM    HMA+1  N B 34
IATOM    HMA+1  C1B 35
IATOM    HMA+1  C2B 36
IATOM    HMA+1  C3B 37
IATOM    HMA+1  C4B 38
IATOM    HMA+1  CMB 39
IATOM    HMA+1  N C 40
IATOM    HMA+1  C1C 41
IATOM    HMA+1  C2C 42
IATOM    HMA+1  C3C 43
IATOM    HMA+1  C4C 44
IATOM    HMA+1  CMC 45
IATOM    HMA+1  CAC 46
IATOM    HMA+1  CBC 47
IATOM    HMA+1  N D 48
IATOM    HMA+1  C1D 49
IATOM    HMA+1  C2D 50
IATOM    HMA+1  C3D 51
IATOM    HMA+1  C4D 52
IATOM    HMA+1  CMD 53
IATOM    HMA+1  HHA 54
IATOM    HMA+1  HHB 55
IATOM    HMA+1  HHC 56
IATOM    HMA+1  HHD 57
IATOM    HMA+1  HMA 58
IATOM    HMA+1 1HMB 59
IATOM    HMA+1 2HMB 60
IATOM    HMA+1 3HMB 61
IATOM    HMA+1 1HMC 62
IATOM    HMA+1 2HMC 63
IATOM    HMA+1 3HMC 64
IATOM    HMA+1  HAC 65
IATOM    HMA+1 1HBC 66
IATOM    HMA+1 2HBC 67
IATOM    HMA+1 3HBC 68
IATOM    HMA+1 1HMD 69
IATOM    HMA+1 2HMD 70
IATOM    HMA+1 3HMD 71

ATOMNAME HMA01    0 aCB 
ATOMNAME HMA01    1 1HB 
ATOMNAME HMA01    2 2HB 
ATOMNAME HMA01    3 aCG 
ATOMNAME HMA01    4 aND1
ATOMNAME HMA01    5 aHD1
ATOMNAME HMA01    6 aCE1
ATOMNAME HMA01    7 aHE1
ATOMNAME HMA01    8 aNE2
ATOMNAME HMA01    9 aCD2
ATOMNAME HMA01   10 aHD2
ATOMNAME HMA01   11 bCB 
ATOMNAME HMA01   12 1HB 
ATOMNAME HMA01   13 2HB 
ATOMNAME HMA01   14 bCG 
ATOMNAME HMA01   15 1HG 
ATOMNAME HMA01   16 2HG 
ATOMNAME HMA01   17 bSD 
ATOMNAME HMA01   18 bCE 
ATOMNAME HMA01   19 1HE 
ATOMNAME HMA01   20 2HE 
ATOMNAME HMA01   21 3HE 
ATOMNAME HMA01   22 FE  
ATOMNAME HMA01   23  CHA
ATOMNAME HMA01   24  CHB
ATOMNAME HMA01   25  CHC
ATOMNAME HMA01   26  CHD
ATOMNAME HMA01   27  N A
ATOMNAME HMA01   28  C1A
ATOMNAME HMA01   29  C2A
ATOMNAME HMA01   30  C3A
ATOMNAME HMA01   31  C4A
ATOMNAME HMA01   32  CMA
ATOMNAME HMA01   33  OMA
ATOMNAME HMA01   34  N B
ATOMNAME HMA01   35  C1B
ATOMNAME HMA01   36  C2B
ATOMNAME HMA01   37  C3B
ATOMNAME HMA01   38  C4B
ATOMNAME HMA01   39  CMB
ATOMNAME HMA01   40  N C
ATOMNAME HMA01   41  C1C
ATOMNAME HMA01   42  C2C
ATOMNAME HMA01   43  C3C
ATOMNAME HMA01   44  C4C
ATOMNAME HMA01   45  CMC
ATOMNAME HMA01   46  CAC
ATOMNAME HMA01   47  CBC
ATOMNAME HMA01   48  N D
ATOMNAME HMA01   49  C1D
ATOMNAME HMA01   50  C2D
ATOMNAME HMA01   51  C3D
ATOMNAME HMA01   52  C4D
ATOMNAME HMA01   53  CMD
ATOMNAME HMA01   54  HHA
ATOMNAME HMA01   55  HHB
ATOMNAME HMA01   56  HHC
ATOMNAME HMA01   57  HHD
ATOMNAME HMA01   58  HMA
ATOMNAME HMA01   59 1HMB
ATOMNAME HMA01   60 2HMB
ATOMNAME HMA01   61 3HMB
ATOMNAME HMA01   62 1HMC
ATOMNAME HMA01   63 2HMC
ATOMNAME HMA01   64 3HMC
ATOMNAME HMA01   65  HAC
ATOMNAME HMA01   66 1HBC
ATOMNAME HMA01   67 2HBC
ATOMNAME HMA01   68 3HBC
ATOMNAME HMA01   69 1HMD
ATOMNAME HMA01   70 2HMD
ATOMNAME HMA01   71 3HMD
ATOMNAME HMA+1    0 aCB 
ATOMNAME HMA+1    1 1HB 
ATOMNAME HMA+1    2 2HB 
ATOMNAME HMA+1    3 aCG 
ATOMNAME HMA+1    4 aND1
ATOMNAME HMA+1    5 aHD1
ATOMNAME HMA+1    6 aCE1
ATOMNAME HMA+1    7 aHE1
ATOMNAME HMA+1    8 aNE2
ATOMNAME HMA+1    9 aCD2
ATOMNAME HMA+1   10 aHD2
ATOMNAME HMA+1   11 bCB 
ATOMNAME HMA+1   12 1HB 
ATOMNAME HMA+1   13 2HB 
ATOMNAME HMA+1   14 bCG 
ATOMNAME HMA+1   15 1HG 
ATOMNAME HMA+1   16 2HG 
ATOMNAME HMA+1   17 bSD 
ATOMNAME HMA+1   18 bCE 
ATOMNAME HMA+1   19 1HE 
ATOMNAME HMA+1   20 2HE 
ATOMNAME HMA+1   21 3HE 
ATOMNAME HMA+1   22 FE  
ATOMNAME HMA+1   23  CHA
ATOMNAME HMA+1   24  CHB
ATOMNAME HMA+1   25  CHC
ATOMNAME HMA+1   26  CHD
ATOMNAME HMA+1   27  N A
ATOMNAME HMA+1   28  C1A
ATOMNAME HMA+1   29  C2A
ATOMNAME HMA+1   30  C3A
ATOMNAME HMA+1   31  C4A
ATOMNAME HMA+1   32  CMA
ATOMNAME HMA+1   33  OMA
ATOMNAME HMA+1   34  N B
ATOMNAME HMA+1   35  C1B
ATOMNAME HMA+1   36  C2B
ATOMNAME HMA+1   37  C3B
ATOMNAME HMA+1   38  C4B
ATOMNAME HMA+1   39  CMB
ATOMNAME HMA+1   40  N C
ATOMNAME HMA+1   41  C1C
ATOMNAME HMA+1   42  C2C
ATOMNAME HMA+1   43  C3C
ATOMNAME HMA+1   44  C4C
ATOMNAME HMA+1   45  CMC
ATOMNAME HMA+1   46  CAC
ATOMNAME HMA+1   47  CBC
ATOMNAME HMA+1   48  N D
ATOMNAME HMA+1   49  C1D
ATOMNAME HMA+1   50  C2D
ATOMNAME HMA+1   51  C3D
ATOMNAME HMA+1   52  C4D
ATOMNAME HMA+1   53  CMD
ATOMNAME HMA+1   54  HHA
ATOMNAME HMA+1   55  HHB
ATOMNAME HMA+1   56  HHC
ATOMNAME HMA+1   57  HHD
ATOMNAME HMA+1   58  HMA
ATOMNAME HMA+1   59 1HMB
ATOMNAME HMA+1   60 2HMB
ATOMNAME HMA+1   61 3HMB
ATOMNAME HMA+1   62 1HMC
ATOMNAME HMA+1   63 2HMC
ATOMNAME HMA+1   64 3HMC
ATOMNAME HMA+1   65  HAC
ATOMNAME HMA+1   66 1HBC
ATOMNAME HMA+1   67 2HBC
ATOMNAME HMA+1   68 3HBC
ATOMNAME HMA+1   69 1HMD
ATOMNAME HMA+1   70 2HMD
ATOMNAME HMA+1   71 3HMD
\CONFLIST HMA        HMABK HMA01 HMA+1 



#Heme A tpl with a met and a his ligand
#11/27/06 Gail Schneider




#1.Basic Conformer Information: name, pka, em, rxn. 
#23456789A123456789B123456789C
PROTON   HMA01      0
PKA      HMA01      0.0
ELECTRON HMA01      0
EM       HMA01      0.0
RXN      HMA01      -0.5 #from hem.tpl -Yifan, used in the oxidase 2006 paper

PROTON   HMA+1      0
PKA      HMA+1      0.0
ELECTRON HMA+1      -1
#EM       HMA+1      -120. # Not correct. This value was taken from Brian Gibney's review: (2004) Chem Rev 104, 617-649
EM       HMA+1      -60. # ref. 1. Vanderkooi, G., and Stotz, E. (1966) J Biol Chem 241, 3316-3323.
                         # ref. 2. Vanderkooi, G., and Stotz, E. (1965)  J Biol Chem 240, 3418-3424.
RXN      HMA+1      -11.1 #from hem.tpl -Yifan, used in the oxidase 2006 paper

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HMA01 aCB  sp3       0    aCG  0    1HB  0    2HB  LIG   CA
CONNECT  HMA01 1HB  s         0    aCB
CONNECT  HMA01 2HB  s         0    aCB
CONNECT  HMA01 aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  HMA01 aND1 sp2       0    aCG  0    aCE1 0    aHD1
CONNECT  HMA01 aHD1 s         0    aND1
CONNECT  HMA01 aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  HMA01 aHE1 s         0    aCE1
CONNECT  HMA01 aNE2 sp2       0    aCE1 0    aCD2 0    FE
CONNECT  HMA01 aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  HMA01 aHD2 s         0    aCD2

CONNECT  HMA01 bCB  sp3       0     CA  0     CG  0    1HB  0    2HB
CONNECT  HMA01 1HB  s         0     CB
CONNECT  HMA01 2HB  s         0     CB
CONNECT  HMA01 bCG  sp3       0     CB  0     SD  0    1HG  0    2HG
CONNECT  HMA01 1HG  s         0     CG
CONNECT  HMA01 2HG  s         0     CG
CONNECT  HMA01 bSD  sp3       0     CG  0     CE
CONNECT  HMA01 bCE  sp3       0     SD  0    1HE  0    2HE  0    3HE
CONNECT  HMA01 1HE  s         0     CE
CONNECT  HMA01 2HE  s         0     CE
CONNECT  HMA01 3HE  s         0     CE

CONNECT  HMA01 FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0    aNE2 0    bSD
CONNECT  HMA01  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HMA01  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HMA01  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HMA01  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HMA01  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HMA01  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HMA01  C2A sp2       0     C1A 0     C3A LIG   CAA
CONNECT  HMA01  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HMA01  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HMA01  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HMA01  OMA sp2       0     CMA
CONNECT  HMA01  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HMA01  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HMA01  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HMA01  C3B sp2       0     C2B LIG   C11 0     C4B
CONNECT  HMA01  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  HMA01  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HMA01  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HMA01  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HMA01  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HMA01  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HMA01  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HMA01  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HMA01  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HMA01  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HMA01  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HMA01  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HMA01  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HMA01  C3D sp2       0     C2D 0     C4D LIG   CAD
CONNECT  HMA01  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HMA01  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HMA01  HHA s         0     CHA
CONNECT  HMA01  HHB s         0     CHB
CONNECT  HMA01  HHC s         0     CHC
CONNECT  HMA01  HHD s         0     CHD
CONNECT  HMA01  HMA s         0     CMA
CONNECT  HMA01 1HMB s         0     CMB
CONNECT  HMA01 2HMB s         0     CMB
CONNECT  HMA01 3HMB s         0     CMB
CONNECT  HMA01 1HMC s         0     CMC
CONNECT  HMA01 2HMC s         0     CMC
CONNECT  HMA01 3HMC s         0     CMC
CONNECT  HMA01  HAC s         0     CAC
CONNECT  HMA01 1HBC s         0     CBC
CONNECT  HMA01 2HBC s         0     CBC
CONNECT  HMA01 3HBC s         0     CBC
CONNECT  HMA01 1HMD s         0     CMD
CONNECT  HMA01 2HMD s         0     CMD
CONNECT  HMA01 3HMD s         0     CMD

CONNECT  HMA+1 aCB  sp3       0    aCG  0    1HB  0    2HB  LIG   CA
CONNECT  HMA+1 1HB  s         0    aCB
CONNECT  HMA+1 2HB  s         0    aCB
CONNECT  HMA+1 aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  HMA+1 aND1 sp2       0    aCG  0    aCE1 0    aHD1
CONNECT  HMA+1 aHD1 s         0    aND1
CONNECT  HMA+1 aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  HMA+1 aHE1 s         0    aCE1
CONNECT  HMA+1 aNE2 sp2       0    aCE1 0    aCD2 0    FE
CONNECT  HMA+1 aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  HMA+1 aHD2 s         0    aCD2

CONNECT  HMA+1 bCB  sp3       0     CA  0     CG  0    1HB  0    2HB
CONNECT  HMA+1 1HB  s         0     CB
CONNECT  HMA+1 2HB  s         0     CB
CONNECT  HMA+1 bCG  sp3       0     CB  0     SD  0    1HG  0    2HG
CONNECT  HMA+1 1HG  s         0     CG
CONNECT  HMA+1 2HG  s         0     CG
CONNECT  HMA+1 bSD  sp3       0     CG  0     CE
CONNECT  HMA+1 bCE  sp3       0     SD  0    1HE  0    2HE  0    3HE
CONNECT  HMA+1 1HE  s         0     CE
CONNECT  HMA+1 2HE  s         0     CE
CONNECT  HMA+1 3HE  s         0     CE

CONNECT  HMA+1 FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0    aNE2 0    bSD
CONNECT  HMA+1  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HMA+1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HMA+1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HMA+1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HMA+1  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HMA+1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HMA+1  C2A sp2       0     C1A 0     C3A LIG   CAA
CONNECT  HMA+1  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HMA+1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HMA+1  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HMA+1  OMA sp2       0     CMA
CONNECT  HMA+1  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HMA+1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HMA+1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HMA+1  C3B sp2       0     C2B LIG   C11 0     C4B
CONNECT  HMA+1  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  HMA+1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HMA+1  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HMA+1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HMA+1  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HMA+1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HMA+1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HMA+1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HMA+1  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HMA+1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HMA+1  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HMA+1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HMA+1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HMA+1  C3D sp2       0     C2D 0     C4D LIG   CAD
CONNECT  HMA+1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HMA+1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HMA+1  HHA s         0     CHA
CONNECT  HMA+1  HHB s         0     CHB
CONNECT  HMA+1  HHC s         0     CHC
CONNECT  HMA+1  HHD s         0     CHD
CONNECT  HMA+1  HMA s         0     CMA
CONNECT  HMA+1 1HMB s         0     CMB
CONNECT  HMA+1 2HMB s         0     CMB
CONNECT  HMA+1 3HMB s         0     CMB
CONNECT  HMA+1 1HMC s         0     CMC
CONNECT  HMA+1 2HMC s         0     CMC
CONNECT  HMA+1 3HMC s         0     CMC
CONNECT  HMA+1  HAC s         0     CAC
CONNECT  HMA+1 1HBC s         0     CBC
CONNECT  HMA+1 2HBC s         0     CBC
CONNECT  HMA+1 3HBC s         0     CBC
CONNECT  HMA+1 1HMD s         0     CMD
CONNECT  HMA+1 2HMD s         0     CMD
CONNECT  HMA+1 3HMD s         0     CMD

#3.Atom Parameters: Partial Charges and Radii
# Radii from "Bondi, J.Phys.Chem., 68, 441, 1964."
RADIUS   HMA   FE   1.45
RADIUS   HMA    CHA 1.80
RADIUS   HMA    CHB 1.80
RADIUS   HMA    CHC 1.80
RADIUS   HMA    CHD 1.80
RADIUS   HMA    N A 1.50
RADIUS   HMA    C1A 1.80
RADIUS   HMA    C2A 1.80
RADIUS   HMA    C3A 1.80
RADIUS   HMA    C4A 1.80
RADIUS   HMA    CMA 1.80
RADIUS   HMA    OMA 1.40
RADIUS   HMA    N B 1.50
RADIUS   HMA    C1B 1.80
RADIUS   HMA    C2B 1.80
RADIUS   HMA    C3B 1.80
RADIUS   HMA    C4B 1.80
RADIUS   HMA    CMB 1.80
RADIUS   HMA    N C 1.50
RADIUS   HMA    C1C 1.80
RADIUS   HMA    C2C 1.80
RADIUS   HMA    C3C 1.80
RADIUS   HMA    C4C 1.80
RADIUS   HMA    CMC 1.80
RADIUS   HMA    N D 1.50
RADIUS   HMA    C1D 1.80
RADIUS   HMA    C2D 1.80
RADIUS   HMA    C3D 1.80
RADIUS   HMA    C4D 1.80
RADIUS   HMA    CMD 1.80
RADIUS   HMA    CAC 1.70
RADIUS   HMA    CBC 1.70
RADIUS   HMA    HHA 1.00
RADIUS   HMA    HHB 1.00
RADIUS   HMA    HHC 1.00
RADIUS   HMA    HHD 1.00
RADIUS   HMA    HMA 1.00
RADIUS   HMA   1HMB 1.00
RADIUS   HMA   2HMB 1.00
RADIUS   HMA   3HMB 1.00
RADIUS   HMA   1HMC 1.00
RADIUS   HMA   2HMC 1.00
RADIUS   HMA   3HMC 1.00
RADIUS   HMA    HAC 1.00
RADIUS   HMA   1HBC 1.00
RADIUS   HMA   2HBC 1.00
RADIUS   HMA   3HBC 1.00
RADIUS   HMA   1HMD 1.00
RADIUS   HMA   2HMD 1.00
RADIUS   HMA   3HMD 1.00
RADIUS   HMA   aCB  2.00
RADIUS   HMA   1HB  0.00
RADIUS   HMA   2HB  0.00
RADIUS   HMA   aCG  1.70
RADIUS   HMA   aND1 1.50
RADIUS   HMA   aHD1 1.00
RADIUS   HMA   aCE1 1.70
RADIUS   HMA   aHE1 1.00
RADIUS   HMA   aNE2 1.50
RADIUS   HMA   aCD2 1.70
RADIUS   HMA   aHD2 1.00
RADIUS   HMA   bCB  2.00
RADIUS   HMA   1HB  0.00
RADIUS   HMA   2HB  0.00
RADIUS   HMA   bCG  2.00
RADIUS   HMA   1HG  0.00
RADIUS   HMA   2HG  0.00
RADIUS   HMA   bSD  1.85
RADIUS   HMA   bCE  2.00
RADIUS   HMA   1HE  0.00
RADIUS   HMA   2HE  0.00
RADIUS   HMA   3HE  0.00

CHARGE   HMA01 FE     2.00
CHARGE   HMA01  N A  -0.50
CHARGE   HMA01  N B  -0.50
CHARGE   HMA01  N C  -0.50
CHARGE   HMA01  N D  -0.50
CHARGE   HMA01  CMA   0.30
CHARGE   HMA01  OMA  -0.30
CHARGE   HMA01 aCB    0.125
CHARGE   HMA01 aCG    0.155
CHARGE   HMA01 aNE2  -0.560
CHARGE   HMA01 aCE1   0.155
CHARGE   HMA01 aHE1   0.125
CHARGE   HMA01 aND1  -0.400
CHARGE   HMA01 aHD1   0.400
CHARGE   HMA01 aCD2  -0.125
CHARGE   HMA01 aHD2   0.125
CHARGE   HMA01 bCG    0.060
CHARGE   HMA01 bSD   -0.120
CHARGE   HMA01 bCE    0.060

CHARGE   HMA+1 FE     3.00
CHARGE   HMA+1  N A  -0.50
CHARGE   HMA+1  N B  -0.50
CHARGE   HMA+1  N C  -0.50
CHARGE   HMA+1  N D  -0.50
CHARGE   HMA+1  CMA   0.30
CHARGE   HMA+1  OMA  -0.30
CHARGE   HMA+1 aCB    0.125
CHARGE   HMA+1 aCG    0.155
CHARGE   HMA+1 aNE2  -0.560
CHARGE   HMA+1 aCE1   0.155
CHARGE   HMA+1 aHE1   0.125
CHARGE   HMA+1 aND1  -0.400
CHARGE   HMA+1 aHD1   0.400
CHARGE   HMA+1 aCD2  -0.125
CHARGE   HMA+1 aHD2   0.125
CHARGE   HMA+1 bCG    0.060
CHARGE   HMA+1 bSD   -0.120
CHARGE   HMA+1 bCE    0.060
